Encapsulation and Dynamic Behavior of Methanol and Formaldehyde inside Open-Cage C₆₀ Derivatives

Methanol (CH₃ OH) and formaldehyde (H₂ CO) molecules were inserted into an open-cage C₆₀ derivative with a large opening, under high-pressure and high-temperature conditions in solution. Isolation of their molecular complexes in pure form was achieved by the use of recycling HPLC with Buckyprep columns. ¹ H NMR spectroscopy, single-crystal X-ray diffraction studies, and DFT calculations revealed the orientation of the encapsulated CH₃ OH and H₂ CO, both in solution and in the solid state, and the results show that the CH₃ group of the CH₃ OH and the carbonyl group of the H₂ CO point to the bottom of the cages. Furthermore, the dynamic behavior of the CH₃ OH and H₂ CO were studied at the molecular level.